PUBCHEM-ZINC05733025

MMsINC code: MMs03364077

• Type: Neutral
• Formula: C₂₁H₃₈N₂O₇
• SMILES: OC1CCN(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C1C(O)CC(OC(C)(C)C)=O
• InChI: InChI=1/C21H38N2O7/c1-12(2)16(22-19(28)30-21(6,7)8)18(27)23-10-9-13(24)17(23)14(25)11-15(26)29-20(3,4)5/h12-14,16-17,24-25H,9-11H2,1-8H3,(H,22,28)/t13-,14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=108.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.542 g/mol
• logS: -2.83614
• SlogP: 1.5902
• Reactive groups: 1

Topological Properties

• Globularity: 0.077692
• Sterimol/B1: 2.50068
• Sterimol/B2: 5.34965
• Sterimol/B3: 5.57821
• Sterimol/B4: 6.54644
• Sterimol/L: 20.4023

Surface and Volume Properties

• Accessible surface: 725.2
• Positive charged surface: 526.25
• Negative charged surface: 198.95
• Volume: 423.5
• Hydrophobic surface: 473.606
• Hydrophilic surface: 251.594

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1